4-[3-(benzyloxy)-3-oxopropyl]phenyl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 161423
• Molecular Formular: C30H33NO6
• Molecular Mass: 503.58612
• Monoisotopic Mass: 503.23078778
• SMILES: c1c(ccc(c1)CCC(=O)OCc1ccccc1)OC(=O)CCCCCNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)CCc1ccc(cc1)OC(=O)CCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H33NO6/c32-28(35-22-25-10-4-1-5-11-25)20-17-24-15-18-27(19-16-24)37-29(33)14-8-3-9-21-31-30(34)36-23-26-12-6-2-7-13-26/h1-2,4-7,10-13,15-16,18-19H,3,8-9,14,17,20-23H2,(H,31,34)
• InChIKey: XUXLRAADZAUJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(benzyloxy)-3-oxopropyl]phenyl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 4-[3-(benzyloxy)-3-oxopropyl]phenyl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• Synonyms: 4-[[1-Oxo-6-[[(phenylmethoxy)carbonyl]amino]hexyl]oxy]benzenepropanoic Acid Phenylmethyl Ester; Benzyl 3-(4-(N-Benzyloxycarbonxyl-6-aminocaproyloxy)phenyl)propionate

Database IDs

• CAS Number: 83592-08-9
• PubChem SID: 162255558
• PubChem CID: 29972993

CALCULATED PROPERTIES

• Acid pKa: 15.365256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1864834
• LogD (pH = 7.4): 6.1864834
• Log P: 6.1864834
• Molar Refractivity: 140.1768 cm^3
• Polarizability: 55.014534 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Oil